[(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-phenethyl-azanium

Systemtic Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-phenethyl-azanium Openeye Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-phenethyl-ammonium CAS Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-phenethylammonium IUPAC Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-phenethylazanium Traditional Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-phenethyl-ammonium Formula: C18H21N2O4+ MolecularWeight: 329.37034

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(COC(O1)C[NH2+]CCC3=CC=CC=C3)C=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1C2=C(CO[C@H](O1)C[NH2+]CCC3=CC=CC=C3)C=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C18H20N2O4/c21-20(22)17-7-6-15-12-23-18(24-13-16(15)10-17)11-19-9-8-14-4-2-1-3-5-14/h1-7,10,18-19H,8-9,11-13H2/p+1/t18-/m0/s1